An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations

Stereospecific N-acylation of indoles and corresponding microwave mediated synthesis of pyrazinoindoles using hexafluoroisopropanol

(2021) Aarushi Singh et al.   TETRAHEDRON

Molecular dynamics simulations and analysis for bioinformatics undergraduate students

(2021) Gonçalo C. Justino et al.   BIOCHEMISTRY AND MOLECULAR BIOLOGY EDUCATION

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD Simulations

(2021) Y.Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

ADME and Pharmacokinetic Properties of Remdesivir: Its Drug Interaction Potential

(2021) Subrata Deb et al.   Pharmaceuticals

An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach

(2021) Madhur Babu Singh et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A Review of Human Coronaviruses’ Receptors: The Host-Cell Targets for the Crown Bearing Viruses

(2021) Aaya Nassar et al.   MOLECULES

A practical guide to large-scale docking

(2021) Brian J. Bender et al.   Nature Protocols

Activity modeling, molecular docking and pharmacokinetic studies of some boron-pleuromutilins as anti-wolbachia agents with potential for treatment of filarial diseases

(2021) Fabian A. Ugbe et al.   Chemical Data Collections

COVID-19 treatment by repurposing drugs until the vaccine is in sight

(2020) Mrudula Phadke et al.   DRUG DEVELOPMENT RESEARCH

Synthesis, Spectroscopic Characterizations of Novel Norcantharimides, Their ADME Properties and Docking Studies Against COVID‐19 M pr °

(2020) Hamdi Özkan et al.   ChemistrySelect

Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)

(2020) Abbas Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach

(2020) Ahmad Abu Turab Naqvi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

Genetics and genomics of SARS-CoV-2: A review of the literature with the special focus on genetic diversity and SARS-CoV-2 genome detection

(2020) Azadeh Rahimi et al.   GENOMICS

Temperature dependent DFT studies to understand the physiochemical interaction of lithium chloride cluster ions in presence of syringic acid

(2020) Ajay Kumar et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Strength development and deterioration mechanisms of foamed asphalt cold recycled mixture based on MD simulation

(2020) Zhuo Chen et al.   CONSTRUCTION AND BUILDING MATERIALS

Pyrrolothiazolones as Potential Inhibitors for the nsP2B‐nsP3 Protease of Dengue Virus and Their Mechanism of Synthesis

(2019) Vijay Kumar Vishvakarma et al.   ChemistrySelect

Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

(2019) Shargina Beegum et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

(2018) Suhwan Song et al.   Journal of Chemical Theory and Computation

How Molecular Size Impacts RMSD Applications in Molecular Dynamics Simulations

(2017) Karen Sargsyan et al.   Journal of Chemical Theory and Computation

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Understanding the differences of the ligand binding/unbinding pathways between phosphorylated and non-phosphorylated ARH1 using molecular dynamics simulations

(2017) Jingxuan Zhu et al.   Scientific Reports

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

(2016) Antoine Daina et al.   ChemMedChem

Structural insights into conformational stability of both wild-type and mutant EZH2 receptor

(2016) Imlimaong Aier et al.   Scientific Reports

iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

(2014) Antoine Daina et al.   Journal of Chemical Information and Modeling

ADME of Biologics—What Have We Learned from Small Molecules?

(2012) Thomayant Prueksaritanont et al.   AAPS Journal

Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations

(2012) Wolfgang Schreiner et al.   Computational and Mathematical Methods in Medicine

Learning probabilistic models of hydrogen bond stability from molecular dynamics simulation trajectories

(2011) Igor Chikalov et al.   BMC BIOINFORMATICS

iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis

(2011) Kai-Cheng Hsu et al.   BMC BIOINFORMATICS

Drug repurposing and adverse event prediction using high-throughput literature analysis

(2011) Spyros N. Deftereos et al.   Wiley Interdisciplinary Reviews-Systems Biology and Medicine

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Simultaneous determination of acyclovir, ganciclovir, and (R)-9-[4-hydroxy-2-(hydroxymethyl)butyl]guanine in human plasma using high-performance liquid chromatography

(2009) Dennis R. Weller et al.   BIOMEDICAL CHROMATOGRAPHY